LIPID MAPS

Structure Database (LMSD)

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Systematic Name

25-Hydroperoxycycloart-23-en-3β-ol

Synonyms

LM ID

LMST01100067

Formula

C₃₀H₅₀O₃

Exact Mass

Calculate m/z

458.375995

Sum Composition

ST 30:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

QVDQRPBOZUHTCX-CPGXJQKCSA-N

InChi (Click to copy)

InChI=1S/C30H50O3/c1-20(9-8-14-25(2,3)33-32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1

SMILES (Click to copy)

C1C[C@@]23C[C@]42CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3([H])[C@]2(C)CC[C@]([H])([C@@](C)([H])C/C=C/C(OO)(C)C)[C@@]12C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aglaia grandis (#306506)

Magnoliopsida (#3398)

Pregnanes and triterpenoid hydroperoxides from the leaves of Aglaia grandis,
Phytochemistry, 1997

DOI: 10.1016/S0031-9422(97)00145-3

Other Databases

PubChem CID

10718718

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 5

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 489.49

Topological Polar Surface Area 49.69

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 8.38

Molar Refractivity 134.49

Admin

Created at

9th Apr 2024

Updated at